[gmx-developers] [gmx-users] Wrong Nose-Hoover integrator

[Berk Hess]

Hi,

Apparently I cut some other link before pasting...
Sorry, here is the correct link:
http://www.gromacs.org/pipermail/gmx-users/2005-January/013917.html

Also I should slightly rephrase my integration scheme statement.
The proper solution is Velocity Verlet, as you would have reversible
Nose Hoover integration using the temperature at the full time-step.
This probably requires an extra communication step in parallel.

Berk.